GENERAL INFO

Title: 000225475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -943.264359177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1962 -0.8055 0.5445 2.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4042 -123.2247 -96.2194 2.3207 0.1826 9.1725

JOB |

Energies

Energy Value Units
SCF Done: -943.264378937 Eh
Zero-point correction 0.143291 Eh
Thermal correction to Energy 0.158030 Eh
Thermal correction to Enthalpy 0.158974 Eh
Thermal correction to Gibbs Free Energy 0.100067 Eh
Sum of electronic and zero-point Energies -943.121088 Eh
Sum of electronic and thermal Energies -943.106349 Eh
Sum of electronic and thermal Enthalpies -943.105405 Eh
Sum of electronic and thermal Free Energies -943.164312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1878 0.9912 0.0267 2.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1014 -125.4011 -93.3215 3.4767 0.1017 -0.0609

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